6-acetyl-3-[4-[(2S,6R)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]butyl]-1,3-benzoxazol-2-one

C25H30FN3O3 — CID 58511902

IUPAC6-acetyl-3-[4-[(2S,6R)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]butyl]-1,3-benzoxazol-2-one
SMILESCC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1[C@H](C)CN(c2ccc(F)cc2)C[C@@H]1C
InChIInChI=1S/C25H30FN3O3/c1-17-15-27(22-9-7-21(26)8-10-22)16-18(2)28(17)12-4-5-13-29-23-11-6-20(19(3)30)14-24(23)32-25(29)31/h6-11,14,17-18H,4-5,12-13,15-16H2,1-3H3/t17-,18+
InChIKeyJJCWLBKZYNWCIX-HDICACEKSA-N
MW439.53 g/mol
LogP4.32
Rot. Bonds7

About 6-acetyl-3-[4-[(2S,6R)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]butyl]-1,3-benzoxazol-2-one

6-acetyl-3-[4-[(2S,6R)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]butyl]-1,3-benzoxazol-2-one (PubChem CID 58511902) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is 6-acetyl-3-[4-[(2S,6R)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]butyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-acetyl-3-[4-[(2S,6R)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]butyl]-1,3-benzoxazol-2-one
PubChem CID58511902
Molecular FormulaC25H30FN3O3
Molecular Weight439.53 g/mol
Exact Mass439.23
IUPAC Name6-acetyl-3-[4-[(2S,6R)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]butyl]-1,3-benzoxazol-2-one
SMILESCC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1[C@H](C)CN(c2ccc(F)cc2)C[C@@H]1C
InChIInChI=1S/C25H30FN3O3/c1-17-15-27(22-9-7-21(26)8-10-22)16-18(2)28(17)12-4-5-13-29-23-11-6-20(19(3)30)14-24(23)32-25(29)31/h6-11,14,17-18H,4-5,12-13,15-16H2,1-3H3/t17-,18+
InChIKeyJJCWLBKZYNWCIX-HDICACEKSA-N
XLogP4.32
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-[4-[(2S,6R)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-acetyl-3-[4-[(2S,6R)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]butyl]-1,3-benzoxazol-2-one (CID 58511902) is 6-acetyl-3-[4-[(2S,6R)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]butyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-acetyl-3-[4-[(2S,6R)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-acetyl-3-[4-[(2S,6R)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]butyl]-1,3-benzoxazol-2-one is CC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1[C@H](C)CN(c2ccc(F)cc2)C[C@@H]1C.
What is the InChIKey of 6-acetyl-3-[4-[(2S,6R)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The InChIKey is JJCWLBKZYNWCIX-HDICACEKSA-N. The full InChI is InChI=1S/C25H30FN3O3/c1-17-15-27(22-9-7-21(26)8-10-22)16-18(2)28(17)12-4-5-13-29-23-11-6-20(19(3)30)14-24(23)32-25(29)31/h6-11,14,17-18H,4-5,12-13,15-16H2,1-3H3/t17-,18+.
What are the key properties of 6-acetyl-3-[4-[(2S,6R)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
6-acetyl-3-[4-[(2S,6R)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]butyl]-1,3-benzoxazol-2-one has a molecular weight of 439.53 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-[4-[(2S,6R)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]butyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 58511902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).